#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:09:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178887 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/16/4111659.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4111659
loop_
_publ_author_name
'Evgeny V. Dikarev'
'Haitao Zhang'
'Bo Li'
_publ_section_title
;
 Heterometallic Bismuth-Transition Metal Homoleptic β-Diketonates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6156
_journal_page_last               6157
_journal_paper_doi               10.1021/ja051265m
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'Bi2 Mn (C F3 C O C H C O C F3)8'
_chemical_formula_sum            'C40 H8 Bi2 F48 Mn O16'
_chemical_formula_weight         2129.36
_chemical_name_systematic
; 
 di(bis(1,1,1,5,5,5-hexafluoroacetylacetonato)-(mu2-1,1,1,5,5,5-hexafluoro-
 acetylacetonato)-bismuth(iii))-bis(1,1,1,5,5,5-hexafluoroacetylacetonato)-
 manganese(ii)  
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.4080(10)
_cell_angle_beta                 92.7780(10)
_cell_angle_gamma                110.7200(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6508(6)
_cell_length_b                   11.8054(9)
_cell_length_c                   17.1606(13)
_cell_measurement_reflns_used    5368
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.05
_cell_volume                     1529.8(2)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-93 (Sheldrick, 1993)'
_computing_publication_material  'SHELXCIF-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3 deg wide ω exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13453
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    6.150
_exptl_absorpt_correction_T_max  0.6076
_exptl_absorpt_correction_T_min  0.3320
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.311
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             999
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       na
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6903
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0620P)²+3.2641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                6373
_reflns_number_total             6903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja051265msi20050226_020603.cif
_cod_data_source_block           Bi2Mn(hfac)8_(1)
_cod_database_code               4111659
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi -0.05475(2) 0.631314(18) 0.711012(11) 0.03866(8) Uani 1 1 d . B .
Mn1 Mn 0.0000 0.5000 0.5000 0.0400(2) Uani 1 2 d S . .
O1 O 0.0690(5) 0.3421(4) 0.4548(2) 0.0431(8) Uani 1 1 d . A .
O2 O 0.1865(5) 0.6136(3) 0.4512(2) 0.0415(8) Uani 1 1 d . . .
O3 O -0.0325(5) 0.4323(4) 0.7233(2) 0.0482(9) Uani 1 1 d . B .
O4 O 0.1536(4) 0.5751(4) 0.6325(2) 0.0405(7) Uani 1 1 d . B .
O5 O 0.1492(5) 0.8217(4) 0.7070(3) 0.0495(9) Uani 1 1 d . . .
O6 O -0.1195(5) 0.8008(4) 0.7908(3) 0.0517(9) Uani 1 1 d . . .
O7 O -0.2186(5) 0.5616(4) 0.8047(2) 0.0496(9) Uani 1 1 d . . .
O8 O 0.1373(5) 0.6984(4) 0.8188(2) 0.0520(9) Uani 1 1 d . . .
C1 C 0.0982(10) 0.1471(8) 0.4361(5) 0.0677(19) Uani 1 1 d D A 1
F1 F 0.214(2) 0.1679(18) 0.4994(7) 0.052(3) Uiso 0.34 1 d PD A 1
F2 F -0.0091(18) 0.0191(9) 0.4150(12) 0.045(3) Uiso 0.34 1 d PD A 1
F3 F 0.163(2) 0.1600(15) 0.3690(8) 0.032(2) Uiso 0.34 1 d PD A 1
F1X F 0.256(2) 0.2054(19) 0.4872(11) 0.099(7) Uiso 0.33 1 d PD A 2
F2X F 0.048(2) 0.0362(13) 0.4412(11) 0.080(5) Uiso 0.33 1 d PD A 2
F3X F 0.122(2) 0.1304(16) 0.3563(7) 0.065(6) Uiso 0.33 1 d PD A 2
F1Y F 0.171(2) 0.1235(18) 0.4935(9) 0.074(5) Uiso 0.33 1 d PD A 3
F2Y F -0.021(2) 0.0191(14) 0.3954(13) 0.086(8) Uiso 0.33 1 d PD A 3
F3Y F 0.2054(17) 0.1854(14) 0.3902(9) 0.062(5) Uiso 0.33 1 d PD A 3
C2 C 0.0087(7) 0.2383(6) 0.4688(4) 0.0450(12) Uani 1 1 d . . .
C3 C 0.1241(8) 0.8013(6) 0.4902(4) 0.0492(13) Uani 1 1 d . . .
H3 H 0.1565 0.8848 0.4863 0.059 Uiso 1 1 calc R . .
C4 C 0.2112(7) 0.7262(5) 0.4550(3) 0.0426(11) Uani 1 1 d . . .
C5 C 0.3604(7) 0.7872(6) 0.4156(5) 0.0579(15) Uani 1 1 d . . .
F4 F 0.4935(5) 0.8636(5) 0.4743(4) 0.0864(14) Uani 1 1 d . . .
F5 F 0.3290(6) 0.8599(5) 0.3766(3) 0.0818(13) Uani 1 1 d . . .
F6 F 0.4001(6) 0.6980(4) 0.3610(3) 0.0828(14) Uani 1 1 d . . .
C6 C 0.0753(10) 0.3065(7) 0.7718(5) 0.072(2) Uani 1 1 d D B 1
F7 F 0.002(2) 0.3289(16) 0.8397(9) 0.092(4) Uiso 0.40 1 d PD B 1
F8 F 0.2248(13) 0.3073(15) 0.8007(11) 0.077(3) Uiso 0.40 1 d PD B 1
F9 F -0.012(2) 0.1910(10) 0.7210(8) 0.072(3) Uiso 0.40 1 d PD B 1
F7X F -0.070(2) 0.274(2) 0.8038(13) 0.084(4) Uiso 0.30 1 d PD B 2
F8X F 0.2014(19) 0.3421(16) 0.8322(11) 0.069(4) Uiso 0.30 1 d PD B 2
F9X F 0.067(3) 0.2044(16) 0.7101(9) 0.088(5) Uiso 0.30 1 d PD B 2
F7Y F 0.125(3) 0.3676(17) 0.8527(9) 0.092(5) Uiso 0.30 1 d PD B 3
F8Y F 0.194(3) 0.255(2) 0.7481(16) 0.106(6) Uiso 0.30 1 d PD B 3
F9Y F -0.0661(18) 0.2098(16) 0.7515(13) 0.081(4) Uiso 0.30 1 d PD B 3
C7 C 0.0938(9) 0.4093(6) 0.7318(4) 0.0581(15) Uani 1 1 d . . .
C8 C 0.2482(9) 0.4647(7) 0.7058(4) 0.0617(16) Uani 1 1 d . B .
H8 H 0.3420 0.4472 0.7209 0.074 Uiso 1 1 calc R . .
C9 C 0.2644(8) 0.5414(6) 0.6601(4) 0.0535(14) Uani 1 1 d . . .
C10 C 0.4329(8) 0.5947(8) 0.6353(4) 0.0662(19) Uani 1 1 d D B 1
F10 F 0.4987(15) 0.7308(9) 0.6726(9) 0.064(3) Uiso 0.40 1 d PD B 1
F11 F 0.5434(15) 0.5573(15) 0.6646(9) 0.059(3) Uiso 0.40 1 d PD B 1
F12 F 0.4179(13) 0.5681(15) 0.5518(5) 0.051(2) Uiso 0.40 1 d PD B 1
F10X F 0.5164(18) 0.7193(12) 0.6989(9) 0.062(4) Uiso 0.30 1 d PD B 2
F11X F 0.5339(18) 0.5321(14) 0.6378(11) 0.059(4) Uiso 0.30 1 d PD B 2
F12X F 0.4371(16) 0.6228(16) 0.5652(8) 0.053(3) Uiso 0.30 1 d PD B 2
F10Y F 0.466(4) 0.715(2) 0.625(2) 0.158(11) Uiso 0.30 1 d PD B 3
F11Y F 0.5793(17) 0.6068(17) 0.6640(10) 0.073(4) Uiso 0.30 1 d PD B 3
F12Y F 0.397(3) 0.510(2) 0.5518(9) 0.096(6) Uiso 0.30 1 d PD B 3
C11 C 0.3709(10) 1.0234(8) 0.7464(7) 0.081(2) Uani 1 1 d D C 1
F13 F 0.483(2) 0.9732(19) 0.7286(14) 0.101(5) Uiso 0.40 1 d PD C 1
F14 F 0.437(3) 1.1339(14) 0.8113(9) 0.095(4) Uiso 0.40 1 d PD C 1
F15 F 0.3310(19) 1.057(2) 0.6840(11) 0.073(4) Uiso 0.40 1 d PD C 1
F13X F 0.527(2) 1.040(3) 0.768(2) 0.132(9) Uiso 0.30 1 d PD C 2
F14X F 0.364(6) 1.132(3) 0.799(2) 0.20(2) Uiso 0.30 1 d PD C 2
F15X F 0.351(3) 1.022(3) 0.6692(11) 0.110(10) Uiso 0.30 1 d PD C 2
F13Y F 0.451(3) 0.9627(18) 0.6924(13) 0.092(6) Uiso 0.30 1 d PD D 3
F14Y F 0.486(3) 1.095(2) 0.8143(10) 0.096(6) Uiso 0.30 1 d PD D 3
F15Y F 0.339(4) 1.101(3) 0.715(2) 0.128(11) Uiso 0.30 1 d PD D 3
C15 C -0.1382(12) 0.9808(9) 0.8893(6) 0.092(3) Uani 1 1 d D C 1
F16 F 0.0223(18) 1.0543(18) 0.8938(12) 0.121(5) Uiso 0.40 1 d PD C 1
F17 F -0.161(2) 1.002(2) 0.9646(9) 0.111(6) Uiso 0.40 1 d PD C 1
F18 F -0.246(2) 0.9967(16) 0.8413(9) 0.067(4) Uiso 0.40 1 d PD C 1
F16X F -0.0445(19) 1.1161(11) 0.9160(11) 0.071(4) Uiso 0.30 1 d PD C 2
F17X F -0.151(3) 0.949(3) 0.9527(13) 0.102(8) Uiso 0.30 1 d PD C 2
F18X F -0.2933(16) 0.9562(15) 0.8512(8) 0.059(4) Uiso 0.30 1 d PD C 2
F16Y F -0.033(2) 1.1021(15) 0.9447(12) 0.093(6) Uiso 0.30 1 d PD E 3
F17Y F -0.214(3) 0.920(2) 0.9336(13) 0.091(6) Uiso 0.30 1 d PD E 3
F18Y F -0.232(5) 1.000(4) 0.835(2) 0.18(2) Uiso 0.30 1 d PD E 3
C16 C -0.3073(11) 0.5297(9) 0.9248(5) 0.081(2) Uani 1 1 d D C 1
F19 F -0.4561(13) 0.4533(14) 0.8818(7) 0.066(3) Uiso 0.40 1 d PD C 1
F20 F -0.316(2) 0.6361(15) 0.9882(9) 0.089(5) Uiso 0.40 1 d PD C 1
F21 F -0.261(2) 0.4760(16) 0.9760(10) 0.105(4) Uiso 0.40 1 d PD C 1
F19X F -0.4604(18) 0.504(2) 0.8915(11) 0.082(5) Uiso 0.30 1 d PD C 2
F20X F -0.278(4) 0.583(3) 1.0068(10) 0.132(9) Uiso 0.30 1 d PD C 2
F21X F -0.302(4) 0.412(2) 0.9206(18) 0.132(8) Uiso 0.30 1 d PD C 2
F19Y F -0.413(2) 0.4121(14) 0.8815(10) 0.081(5) Uiso 0.30 1 d PD F 3
F20Y F -0.347(3) 0.596(2) 0.9905(10) 0.081(6) Uiso 0.30 1 d PD F 3
F21Y F -0.175(3) 0.504(2) 0.9530(16) 0.124(8) Uiso 0.30 1 d PD F 3
C20 C 0.3175(10) 0.7618(7) 0.9411(5) 0.0693(19) Uani 1 1 d D C 1
F22 F 0.3714(18) 0.8846(10) 0.9511(9) 0.079(3) Uiso 0.40 1 d PD C 1
F23 F 0.310(2) 0.7551(17) 1.0187(7) 0.087(5) Uiso 0.40 1 d PD C 1
F24 F 0.4229(18) 0.7131(16) 0.9072(8) 0.084(4) Uiso 0.40 1 d PD C 1
F22X F 0.418(2) 0.8656(15) 0.9257(12) 0.085(5) Uiso 0.30 1 d PD C 2
F23X F 0.311(3) 0.799(2) 1.0211(9) 0.091(6) Uiso 0.30 1 d PD C 2
F24X F 0.3802(19) 0.6725(13) 0.9191(9) 0.043(3) Uiso 0.30 1 d PD C 2
F22Y F 0.443(2) 0.8690(16) 0.9853(13) 0.110(6) Uiso 0.30 1 d PD G 3
F23Y F 0.198(2) 0.7395(17) 0.9875(11) 0.088(5) Uiso 0.30 1 d PD G 3
F24Y F 0.361(4) 0.662(2) 0.929(2) 0.16(2) Uiso 0.30 1 d PD G 3
C12 C 0.1985(12) 0.9377(10) 0.7569(6) 0.048(2) Uiso 0.60 1 d PD C 1
C13 C 0.1216(13) 0.9907(10) 0.8176(7) 0.054(2) Uiso 0.60 1 d PD C 1
H13 H 0.1788 1.0778 0.8545 0.065 Uiso 0.60 1 calc PR C 1
C14 C -0.0385(12) 0.9193(10) 0.8261(6) 0.051(2) Uiso 0.60 1 d PD C 1
C17V C -0.235(2) 0.6166(14) 0.8724(10) 0.058(4) Uiso 0.40 1 d PD C 2
C18V C -0.209(2) 0.7468(14) 0.9023(11) 0.062(4) Uiso 0.40 1 d PD C 2
H18V H -0.2289 0.7824 0.9569 0.075 Uiso 0.40 1 calc PR C 2
C14V C -0.154(2) 0.8285(13) 0.8575(10) 0.057(4) Uiso 0.40 1 d PD C 2
C17 C -0.1675(12) 0.5796(9) 0.8789(6) 0.047(2) Uiso 0.60 1 d PD C 1
C18 C 0.0015(13) 0.6411(10) 0.9231(7) 0.056(2) Uiso 0.60 1 d PD C 1
H18 H 0.0213 0.6445 0.9788 0.067 Uiso 0.60 1 calc PR C 1
C19 C 0.1365(11) 0.6955(9) 0.8898(6) 0.0452(19) Uiso 0.60 1 d PD C 1
C12V C 0.276(3) 0.900(2) 0.7652(16) 0.103(8) Uiso 0.40 1 d PD C 2
C13V C 0.325(3) 0.887(2) 0.8425(14) 0.091(6) Uiso 0.40 1 d PD C 2
H13V H 0.4120 0.9592 0.8835 0.110 Uiso 0.40 1 calc PR C 2
C19V C 0.250(3) 0.774(2) 0.8598(12) 0.083(6) Uiso 0.40 1 d PD C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Bi1 O6 83.12(16) . . y
O8 Bi1 O5 74.84(16) . . y
O6 Bi1 O5 73.18(15) . . y
O8 Bi1 O7 79.47(15) . . y
O6 Bi1 O7 72.07(15) . . y
O5 Bi1 O7 138.70(15) . . y
O8 Bi1 O4 84.23(14) . . y
O6 Bi1 O4 144.44(14) . . y
O5 Bi1 O4 71.46(13) . . y
O7 Bi1 O4 137.28(14) . . y
O8 Bi1 O3 74.26(15) . . y
O6 Bi1 O3 137.46(14) . . y
O5 Bi1 O3 131.39(14) . . y
O7 Bi1 O3 68.71(14) . . y
O4 Bi1 O3 68.92(13) . . y
O1 Mn1 O1 180.000(1) 2_566 . y
O1 Mn1 O2 92.42(15) 2_566 2_566 y
O1 Mn1 O2 87.58(15) . 2_566 y
O1 Mn1 O2 87.58(15) 2_566 . y
O1 Mn1 O2 92.42(15) . . y
O2 Mn1 O2 180.000(1) 2_566 . y
O1 Mn1 O4 85.28(14) 2_566 . y
O1 Mn1 O4 94.72(14) . . y
O2 Mn1 O4 83.37(14) 2_566 . y
O2 Mn1 O4 96.63(14) . . y
O1 Mn1 O4 94.72(14) 2_566 2_566 y
O1 Mn1 O4 85.28(14) . 2_566 y
O2 Mn1 O4 96.63(14) 2_566 2_566 y
O2 Mn1 O4 83.37(14) . 2_566 y
O4 Mn1 O4 180.000(1) . 2_566 y
C2 O1 Mn1 125.4(4) . . ?
C4 O2 Mn1 126.0(4) . . ?
C7 O3 Bi1 128.8(4) . . ?
C9 O4 Mn1 130.0(4) . . ?
C9 O4 Bi1 124.5(4) . . ?
Mn1 O4 Bi1 97.81(12) . . ?
C12 O5 C12V 44.0(13) . . ?
C12 O5 Bi1 130.6(5) . . ?
C12V O5 Bi1 124.9(9) . . ?
C14V O6 C14 73.6(9) . . ?
C14V O6 Bi1 133.3(7) . . ?
C14 O6 Bi1 134.2(5) . . ?
C17V O7 C17 41.6(8) . . ?
C17V O7 Bi1 132.8(8) . . ?
C17 O7 Bi1 126.7(5) . . ?
C19V O8 C19 70.6(12) . . ?
C19V O8 Bi1 148.6(10) . . ?
C19 O8 Bi1 134.4(5) . . ?
F3 C1 F1 112.6(12) . . ?
F3 C1 F2 107.6(12) . . ?
F1 C1 F2 104.6(12) . . ?
F3 C1 C2 112.7(7) . . ?
F1 C1 C2 107.6(8) . . ?
F2 C1 C2 111.5(8) . . ?
O1 C2 C3 128.8(5) . 2_566 ?
O1 C2 C1 113.4(5) . . ?
C3 C2 C1 117.8(5) 2_566 . ?
C4 C3 C2 123.7(5) . 2_566 ?
O2 C4 C3 128.3(5) . . ?
O2 C4 C5 114.6(5) . . ?
C3 C4 C5 117.0(5) . . ?
F4 C5 F5 106.9(6) . . ?
F4 C5 F6 108.0(6) . . ?
F5 C5 F6 108.0(6) . . ?
F4 C5 C4 109.8(6) . . ?
F5 C5 C4 111.9(5) . . ?
F6 C5 C4 112.0(5) . . ?
F9 C6 F7 108.1(12) . . ?
F9 C6 F8 107.1(11) . . ?
F7 C6 F8 104.7(11) . . ?
F9 C6 C7 112.4(8) . . ?
F7 C6 C7 110.9(8) . . ?
F8 C6 C7 113.3(8) . . ?
O3 C7 C8 126.3(6) . . ?
O3 C7 C6 114.7(7) . . ?
C8 C7 C6 119.0(6) . . ?
C9 C8 C7 121.8(6) . . ?
O4 C9 C8 128.8(6) . . ?
O4 C9 C10 113.6(6) . . ?
C8 C9 C10 117.6(6) . . ?
F11 C10 F12 113.0(9) . . ?
F11 C10 F10 105.8(10) . . ?
F12 C10 F10 105.9(10) . . ?
F11 C10 C9 111.8(9) . . ?
F12 C10 C9 111.6(7) . . ?
F10 C10 C9 108.3(7) . . ?
F13 C11 F15 109.2(15) . . ?
F13 C11 F14 110.0(15) . . ?
F15 C11 F14 104.6(14) . . ?
F13 C11 C12 118.7(11) . . ?
F15 C11 C12 102.3(9) . . ?
F14 C11 C12 110.8(11) . . ?
F17 C15 F18 114.5(13) . . ?
F17 C15 F16 105.8(13) . . ?
F18 C15 F16 114.4(14) . . ?
F17 C15 C14 141.0(12) . . ?
F18 C15 C14 103.6(11) . . ?
F16 C15 C14 62.9(10) . . ?
C15 F16 C14 66.3(9) . . ?
C15 F16 C13 116.0(13) . . ?
C14 F16 C13 50.1(8) . . ?
F19 C16 F21 109.4(12) . . ?
F19 C16 F20 110.1(12) . . ?
F21 C16 F20 96.4(11) . . ?
F19 C16 C17 118.6(9) . . ?
F21 C16 C17 111.4(11) . . ?
F20 C16 C17 108.7(10) . . ?
F22 C20 F24 109.7(13) . . ?
F22 C20 F23 106.5(11) . . ?
F24 C20 F23 110.0(11) . . ?
F22 C20 C19 107.4(9) . . ?
F24 C20 C19 114.5(9) . . ?
F23 C20 C19 108.4(10) . . ?
O5 C12 C13 128.6(9) . . ?
O5 C12 C11 112.4(8) . . ?
C13 C12 C11 119.0(9) . . ?
C12 C13 C14 121.1(10) . . ?
C12 C13 F16 178.9(11) . . ?
C14 C13 F16 57.9(7) . . ?
O6 C14 C13 126.9(9) . . ?
O6 C14 F16 158.7(10) . . ?
C13 C14 F16 72.1(8) . . ?
O6 C14 C15 110.5(8) . . ?
C13 C14 C15 122.5(9) . . ?
F16 C14 C15 50.9(7) . . ?
O7 C17V C18V 123.7(14) . . ?
C17V C18V C14V 124.0(15) . . ?
O6 C14V C18V 126.4(13) . . ?
O6 C14V F17X 150.1(13) . . ?
C18V C14V F17X 82.9(12) . . ?
O7 C17 C18 127.7(9) . . ?
O7 C17 C16 113.8(8) . . ?
C18 C17 C16 118.4(9) . . ?
C19 C18 C17 123.8(10) . . ?
O8 C19 C18 127.8(9) . . ?
O8 C19 C20 110.6(7) . . ?
C18 C19 C20 121.5(8) . . ?
O5 C12V C13V 128.3(17) . . ?
C19V C13V C12V 122.7(19) . . ?
O8 C19V C13V 119.2(17) . . ?
O8 C19V F22X 169.4(17) . . ?
C13V C19V F22X 70.9(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 O8 2.157(4) . y
Bi1 O6 2.308(4) . y
Bi1 O5 2.340(4) . y
Bi1 O7 2.345(4) . y
Bi1 O4 2.454(3) . y
Bi1 O3 2.496(4) . y
Mn1 O1 2.085(4) 2_566 y
Mn1 O1 2.085(4) . y
Mn1 O2 2.100(4) 2_566 y
Mn1 O2 2.100(4) . y
Mn1 O4 2.307(3) . y
Mn1 O4 2.307(3) 2_566 y
O1 C2 1.257(7) . ?
O2 C4 1.250(7) . ?
O3 C7 1.229(8) . ?
O4 C9 1.283(7) . ?
O5 C12 1.265(11) . ?
O5 C12V 1.28(3) . ?
O6 C14V 1.172(16) . ?
O6 C14 1.244(11) . ?
O7 C17V 1.183(17) . ?
O7 C17 1.252(10) . ?
O8 C19V 1.08(2) . ?
O8 C19 1.230(10) . ?
C1 F3 1.334(11) . ?
C1 F1 1.341(12) . ?
C1 F2 1.379(12) . ?
C1 C2 1.524(9) . ?
C2 C3 1.392(8) 2_566 ?
C3 C4 1.378(8) . ?
C3 C2 1.392(8) 2_566 ?
C4 C5 1.541(8) . ?
C5 F4 1.317(8) . ?
C5 F5 1.329(8) . ?
C5 F6 1.331(8) . ?
C6 F9 1.284(12) . ?
C6 F7 1.353(14) . ?
C6 F8 1.358(12) . ?
C6 C7 1.538(10) . ?
C7 C8 1.427(11) . ?
C8 C9 1.350(10) . ?
C9 C10 1.510(9) . ?
C10 F11 1.323(11) . ?
C10 F12 1.357(10) . ?
C10 F10 1.409(12) . ?
C11 F13 1.308(14) . ?
C11 F15 1.325(13) . ?
C11 F14 1.328(14) . ?
C11 C12 1.534(12) . ?
C15 F17 1.277(15) . ?
C15 F18 1.318(13) . ?
C15 F16 1.335(15) . ?
C15 C14 1.575(12) . ?
F16 C14 1.53(2) . ?
F16 C13 1.72(2) . ?
F17X C14V 1.79(3) . ?
C16 F19 1.297(12) . ?
C16 F21 1.355(14) . ?
C16 F20 1.405(14) . ?
C16 C17 1.520(12) . ?
C20 F22 1.306(12) . ?
C20 F24 1.308(12) . ?
C20 F23 1.362(13) . ?
C20 C19 1.549(11) . ?
F22X C19V 1.59(3) . ?
C12 C13 1.368(13) . ?
C13 C14 1.386(13) . ?
C17V C18V 1.386(18) . ?
C18V C14V 1.387(17) . ?
C17 C18 1.426(14) . ?
C18 C19 1.367(13) . ?
C12V C13V 1.44(2) . ?
C13V C19V 1.40(2) . ?
